MMsINC Database Search


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MMsINC code: MMs00497791

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₃+

SMILES:

Clc1ccc(cc1)CN1C(=O)C([NH+]2CCC(CC2)C(=O)N)CC1=O

InChI:

InChI=1/C17H20ClN3O3/c18-13-3-1-11(2-4-13)10-21-15(22)9-14(17(21)24)20-7-5-12(6-8-20)16(19)23/h1-4,12,14H,5-10H2,(H2,19,23)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2564 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -3.0383	SlogP: 0.0141	Reactive groups: 0

Topological Properties
Globularity: 0.168209	Sterimol/B1: 2.46754	Sterimol/B2: 5.01042	Sterimol/B3: 5.59433
Sterimol/B4: 6.72242	Sterimol/L: 13.0283

Surface and Volume Properties
Accessible surface: 563.217	Positive charged surface: 341.383	Negative charged surface: 221.833	Volume: 322.125
Hydrophobic surface: 378.608	Hydrophilic surface: 184.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00497790
CHEMBLOCK-ZINC00101140